Hi Diego,<br><br>gmxcheck will tell you whether the last frame is corrupted (incomplete) or not.<br>Besides, why do you write velocities and forces every 10 ps? Do you have to much space on your hard-disk or do you need the velocities? Usually, writing to the .trr will be a compromise between the amount of disk space you have and the time you'll loose when restarting. I usually write one or two frames to the .trr per day.
<br><br>Cheers,<br><br>Tsjerk<br><br><div><span class="gmail_quote">On 10/8/07, <b class="gmail_sendername">Diego Enry</b> <<a href="mailto:diego.enry@gmail.com">diego.enry@gmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
gmxcheck -f broken.trr<br><br>check this information:<br><br>Item #frames Timestep (ps)<br>Step 101 10<br>Time 101 10<br>Lambda 101 10<br>Coords 101 10<br>Velocities 101 10
<br>Forces 101 10<br>Box 101 10<br><br>I writing it every 1ps.<br>I recommend you NOT to use the LAST frame because it may be corrupted<br>if your simulation was terminated while writing this frame. To
<br>continue, specify the frame just before the last one find above.<br><br>tpbconv -s broken.tpr -f broken.trr -e broken.edr -o continue.tpr -time 9<br><br>Check If you write velocities&force to the .trr file, I think you
<br>can't get a good continuation without that information.<br><br><br>On 10/8/07, Tsjerk Wassenaar <<a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a>> wrote:<br>> Hi Sarbani,<br>><br>> Use tpbconv. You can only (properly) restart from a point where you have a
<br>> frame with velocities (in the .trr file) and preferrably energies (.edr).<br>><br>> Best,<br>><br>> Tsjerk<br>><br>><br>> On 8 Oct 2007 12:34:23 -0000, sarbani chattopadhyay<br>> <<a href="mailto:sarbani_c84@rediffmail.com">
sarbani_c84@rediffmail.com</a>> wrote:<br>> ><br>> ><br>> ><br>> ><br>> > hi,<br>> > I have been running a molecular dynamics simulation for 2<br>> nanoseconds.But it stopped in
<br>> > the middle because of an internal problem.Is there any way to restart the<br>> simulation from<br>> > the point it has stopped?<br>> ><br>> Thank all<br>> ><br>> Sarbani
<br>> ><br>> ><br>> > _______________________________________________<br>> > gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> > <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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http://www.gromacs.org/mailing_lists/users.php</a><br>> ><br>><br>><br>><br>> --<br>> Tsjerk A. Wassenaar, Ph.D.<br>> Junior UD (post-doc)<br>> Biomolecular NMR, Bijvoet Center<br>> Utrecht University
<br>> Padualaan 8<br>> 3584 CH Utrecht<br>> The Netherlands<br>> P: +31-30-2539931<br>> F: +31-30-2537623<br>> _______________________________________________<br>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">
gmx-users@gromacs.org</a><br>> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>> Please search the archive at <a href="http://www.gromacs.org/search">
http://www.gromacs.org/search</a> before posting!<br>> Please don't post (un)subscribe requests to the list. Use the<br>> www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org
</a>.<br>> Can't post? Read<br>> <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br>><br><br><br>--<br>Diego Enry B. Gomes<br>Laboratório de Modelagem e Dinamica Molecular
<br>Universidade Federal do Rio de Janeiro - Brasil.<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/search">http://www.gromacs.org/search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Tsjerk A. Wassenaar, Ph.D.<br>Junior UD (post-doc)<br>Biomolecular NMR, Bijvoet Center<br>Utrecht University<br>Padualaan 8 <br>3584 CH Utrecht<br>The Netherlands<br>
P: +31-30-2539931 <br>F: +31-30-2537623